#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000839
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'
'Lappert, Michael F.'
'Protchenko, Andrey V.'
_publ_section_title
;
 Heteroleptic ytterbium(ii) complexes supported by a bulky
 β-diketiminato ligand
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2383
_journal_page_last               2391
_journal_paper_doi               10.1039/b818969b
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H68 N2 O1 Si2 Yb1'
_chemical_formula_sum            'C40 H68 N2 O Si2 Yb'
_chemical_formula_weight         822.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-08-21T14:05:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.537(1)
_cell_angle_beta                 97.971(1)
_cell_angle_gamma                89.946(1)
_cell_formula_units_Z            4
_cell_length_a                   13.6465(2)
_cell_length_b                   16.2031(2)
_cell_length_c                   19.7654(3)
_cell_measurement_reflns_used    51464
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4279.40(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.179564E-1
_diffrn_orient_matrix_UB_12      0.195114E-1
_diffrn_orient_matrix_UB_13      -0.457232E-1
_diffrn_orient_matrix_UB_21      -0.711531E-1
_diffrn_orient_matrix_UB_22      0.17663E-2
_diffrn_orient_matrix_UB_23      0.7111E-2
_diffrn_orient_matrix_UB_31      0.95952E-2
_diffrn_orient_matrix_UB_32      0.592666E-1
_diffrn_orient_matrix_UB_33      0.229911E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44846
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.73
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.6474
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.655
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         14833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+20.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                12434
_reflns_number_total             14833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818969b.txt
_cod_data_source_block           (6)-aug603
_cod_original_cell_volume        4279.39(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H68 N2 O1 Si2 Yb1'
_cod_database_code               7000839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.576940(18) 0.774310(17) 0.756073(13) 0.02819(10) Uani 1 1 d . . .
Si1 Si 0.84122(16) 0.77997(16) 0.76299(14) 0.0547(6) Uani 1 1 d . . .
Si2 Si 0.75558(17) 0.90675(19) 0.87410(12) 0.0595(7) Uani 1 1 d . . .
O1 O 0.5439(3) 0.6666(3) 0.8203(2) 0.0390(11) Uani 1 1 d . . .
N1 N 0.4138(4) 0.8314(3) 0.7505(3) 0.0333(12) Uani 1 1 d . . .
N2 N 0.5073(4) 0.7074(3) 0.6431(3) 0.0313(12) Uani 1 1 d . . .
C1 C 0.3342(5) 0.7954(4) 0.7120(3) 0.0325(14) Uani 1 1 d . . .
C2 C 0.3352(5) 0.7285(4) 0.6570(3) 0.0307(14) Uani 1 1 d . . .
H2 H 0.2727 0.7014 0.6414 0.037 Uiso 1 1 calc R . .
C3 C 0.4117(5) 0.6950(4) 0.6216(3) 0.0332(14) Uani 1 1 d . . .
C4 C 0.2312(5) 0.8255(5) 0.7223(4) 0.0453(18) Uani 1 1 d . . .
H4A H 0.1992 0.7866 0.7463 0.068 Uiso 1 1 calc R . .
H4B H 0.192 0.8281 0.6772 0.068 Uiso 1 1 calc R . .
H4C H 0.236 0.8811 0.75 0.068 Uiso 1 1 calc R . .
C5 C 0.3753(6) 0.6429(5) 0.5513(4) 0.0475(18) Uani 1 1 d . . .
H5A H 0.3608 0.68 0.5164 0.071 Uiso 1 1 calc R . .
H5B H 0.3152 0.6115 0.5544 0.071 Uiso 1 1 calc R . .
H5C H 0.4268 0.6039 0.5381 0.071 Uiso 1 1 calc R . .
C6 C 0.4044(5) 0.9063(5) 0.7979(4) 0.0392(16) Uani 1 1 d . . .
C7 C 0.4301(6) 0.9828(5) 0.7792(4) 0.056(2) Uani 1 1 d . . .
C8 C 0.4302(8) 1.0551(6) 0.8283(6) 0.082(4) Uani 1 1 d . . .
H8 H 0.4452 1.1076 0.8159 0.099 Uiso 1 1 calc R . .
C9 C 0.4094(8) 1.0515(7) 0.8928(6) 0.085(4) Uani 1 1 d . . .
H9 H 0.4122 1.1011 0.9254 0.103 Uiso 1 1 calc R . .
C10 C 0.3840(6) 0.9758(6) 0.9120(5) 0.063(3) Uani 1 1 d . . .
H10 H 0.3705 0.9747 0.9577 0.075 Uiso 1 1 calc R . .
C11 C 0.3780(5) 0.9020(5) 0.8658(4) 0.0415(17) Uani 1 1 d . . .
C12 C 0.4545(7) 0.9897(5) 0.7086(5) 0.061(2) Uani 1 1 d . . .
H12 H 0.4778 0.9336 0.6895 0.073 Uiso 1 1 calc R . .
C13 C 0.3622(10) 1.0078(9) 0.6596(6) 0.100(4) Uani 1 1 d . . .
H13A H 0.3804 1.0112 0.6139 0.15 Uiso 1 1 calc R . .
H13B H 0.3343 1.0609 0.6779 0.15 Uiso 1 1 calc R . .
H13C H 0.3129 0.9628 0.6559 0.15 Uiso 1 1 calc R . .
C14 C 0.5375(11) 1.0519(9) 0.7075(7) 0.110(5) Uani 1 1 d . . .
H14A H 0.549 1.0524 0.6597 0.165 Uiso 1 1 calc R . .
H14B H 0.5982 1.0356 0.7346 0.165 Uiso 1 1 calc R . .
H14C H 0.5189 1.1077 0.7274 0.165 Uiso 1 1 calc R . .
C15 C 0.3500(6) 0.8211(5) 0.8878(4) 0.052(2) Uani 1 1 d . . .
H15 H 0.3479 0.7758 0.8473 0.063 Uiso 1 1 calc R . .
C16 C 0.4233(9) 0.7972(9) 0.9465(5) 0.093(4) Uani 1 1 d . . .
H16A H 0.4022 0.744 0.9585 0.139 Uiso 1 1 calc R . .
H16B H 0.4258 0.8407 0.9869 0.139 Uiso 1 1 calc R . .
H16C H 0.4891 0.7914 0.9321 0.139 Uiso 1 1 calc R . .
C17 C 0.2469(7) 0.8270(6) 0.9107(5) 0.058(2) Uani 1 1 d . . .
H17A H 0.2291 0.7738 0.9242 0.087 Uiso 1 1 calc R . .
H17B H 0.1983 0.8394 0.8723 0.087 Uiso 1 1 calc R . .
H17C H 0.2475 0.8717 0.9501 0.087 Uiso 1 1 calc R . .
C18 C 0.5726(5) 0.6801(5) 0.5934(3) 0.0381(16) Uani 1 1 d . . .
C19 C 0.6237(5) 0.6038(5) 0.5968(4) 0.0437(17) Uani 1 1 d . . .
C20 C 0.6866(7) 0.5802(6) 0.5482(5) 0.061(2) Uani 1 1 d . . .
H20 H 0.72 0.5288 0.5491 0.073 Uiso 1 1 calc R . .
C21 C 0.7025(7) 0.6277(7) 0.4993(5) 0.070(3) Uani 1 1 d . . .
H21 H 0.7459 0.6092 0.4667 0.084 Uiso 1 1 calc R . .
C22 C 0.6551(7) 0.7031(7) 0.4975(4) 0.067(3) Uani 1 1 d . . .
H22 H 0.6672 0.7369 0.464 0.08 Uiso 1 1 calc R . .
C23 C 0.5889(6) 0.7301(5) 0.5448(4) 0.0478(18) Uani 1 1 d . . .
C24 C 0.6088(6) 0.5479(5) 0.6494(4) 0.0477(18) Uani 1 1 d . . .
H24 H 0.591 0.585 0.6909 0.057 Uiso 1 1 calc R . .
C25 C 0.7021(9) 0.5024(8) 0.6739(7) 0.098(4) Uani 1 1 d . . .
H25A H 0.6878 0.4677 0.708 0.147 Uiso 1 1 calc R . .
H25B H 0.7545 0.5434 0.695 0.147 Uiso 1 1 calc R . .
H25C H 0.7241 0.467 0.6344 0.147 Uiso 1 1 calc R . .
C26 C 0.5239(8) 0.4866(6) 0.6251(5) 0.073(3) Uani 1 1 d . . .
H26A H 0.5172 0.4521 0.661 0.109 Uiso 1 1 calc R . .
H26B H 0.5366 0.4507 0.5828 0.109 Uiso 1 1 calc R . .
H26C H 0.4626 0.517 0.6155 0.109 Uiso 1 1 calc R . .
C27 C 0.5428(6) 0.8147(6) 0.5429(4) 0.056(2) Uani 1 1 d . . .
H27 H 0.4899 0.8191 0.5736 0.067 Uiso 1 1 calc R . .
C28 C 0.4940(10) 0.8271(9) 0.4707(6) 0.101(4) Uani 1 1 d . . .
H28A H 0.4651 0.8826 0.4728 0.151 Uiso 1 1 calc R . .
H28B H 0.4419 0.7844 0.454 0.151 Uiso 1 1 calc R . .
H28C H 0.5439 0.8221 0.4392 0.151 Uiso 1 1 calc R . .
C29 C 0.6191(8) 0.8851(7) 0.5721(6) 0.076(3) Uani 1 1 d . . .
H29A H 0.5875 0.9392 0.5703 0.114 Uiso 1 1 calc R . .
H29B H 0.6737 0.8808 0.5444 0.114 Uiso 1 1 calc R . .
H29C H 0.6448 0.8801 0.6201 0.114 Uiso 1 1 calc R . .
C30 C 0.7442(5) 0.8523(5) 0.7861(4) 0.0444(17) Uani 1 1 d . . .
H30 H 0.7427 0.8961 0.7552 0.053 Uiso 1 1 calc R . .
C31 C 0.9737(7) 0.8127(8) 0.7920(7) 0.092(4) Uani 1 1 d . . .
H31A H 1.0168 0.7677 0.7758 0.138 Uiso 1 1 calc R . .
H31B H 0.9857 0.8245 0.8426 0.138 Uiso 1 1 calc R . .
H31C H 0.9881 0.863 0.7728 0.138 Uiso 1 1 calc R . .
C32 C 0.8221(11) 0.6796(8) 0.7980(9) 0.116(5) Uani 1 1 d . . .
H32A H 0.8738 0.6403 0.7859 0.174 Uiso 1 1 calc R . .
H32B H 0.757 0.6551 0.7779 0.174 Uiso 1 1 calc R . .
H32C H 0.8257 0.6914 0.8484 0.174 Uiso 1 1 calc R . .
C33 C 0.8371(7) 0.7505(7) 0.6685(6) 0.075(3) Uani 1 1 d . . .
H33A H 0.8904 0.7117 0.6591 0.113 Uiso 1 1 calc R . .
H33B H 0.8457 0.8006 0.6475 0.113 Uiso 1 1 calc R . .
H33C H 0.7731 0.7236 0.6489 0.113 Uiso 1 1 calc R . .
C34 C 0.8666(13) 0.9772(13) 0.9066(10) 0.168(9) Uani 1 1 d . . .
H34A H 0.8808 1.0082 0.87 0.252 Uiso 1 1 calc R . .
H34B H 0.9238 0.9436 0.9199 0.252 Uiso 1 1 calc R . .
H34C H 0.8531 1.0165 0.9468 0.252 Uiso 1 1 calc R . .
C35 C 0.6662(19) 1.0013(13) 0.8832(8) 0.190(11) Uani 1 1 d . . .
H35A H 0.6786 1.0393 0.8511 0.285 Uiso 1 1 calc R . .
H35B H 0.6779 1.031 0.9307 0.285 Uiso 1 1 calc R . .
H35C H 0.5975 0.9807 0.8726 0.285 Uiso 1 1 calc R . .
C36 C 0.717(3) 0.8515(11) 0.9318(9) 0.34(3) Uani 1 1 d . . .
H36A H 0.7253 0.8855 0.9777 0.511 Uiso 1 1 calc R . .
H36B H 0.7557 0.8008 0.9335 0.511 Uiso 1 1 calc R . .
H36C H 0.6466 0.8361 0.9178 0.511 Uiso 1 1 calc R . .
C37 C 0.5963(6) 0.6313(6) 0.8771(5) 0.058(2) Uani 1 1 d . . .
H37A H 0.6051 0.6731 0.9195 0.07 Uiso 1 1 calc R . .
H37B H 0.6624 0.6127 0.8666 0.07 Uiso 1 1 calc R . .
C38 C 0.5340(7) 0.5572(6) 0.8871(5) 0.058(2) Uani 1 1 d . . .
H38A H 0.576 0.5108 0.9004 0.069 Uiso 1 1 calc R . .
H38B H 0.4899 0.5734 0.9224 0.069 Uiso 1 1 calc R . .
C39 C 0.4754(6) 0.5342(5) 0.8157(4) 0.0454(17) Uani 1 1 d . . .
H39A H 0.515 0.5004 0.7839 0.055 Uiso 1 1 calc R . .
H39B H 0.4136 0.5032 0.8176 0.055 Uiso 1 1 calc R . .
C40 C 0.4541(5) 0.6174(4) 0.7945(4) 0.0380(15) Uani 1 1 d . . .
H40A H 0.4393 0.6128 0.7436 0.046 Uiso 1 1 calc R . .
H40B H 0.3971 0.6428 0.8153 0.046 Uiso 1 1 calc R . .
Yb1B Yb 0.028083(19) 0.273707(16) 0.755819(13) 0.02706(10) Uani 1 1 d . A 1
Si1B Si -0.10607(16) 0.39959(15) 0.87839(11) 0.0474(5) Uani 1 1 d . A 1
Si2B Si -0.23485(15) 0.27676(15) 0.76397(14) 0.0530(6) Uani 1 1 d . A 1
O1B O 0.0859(4) 0.1655(3) 0.8188(3) 0.0466(13) Uani 1 1 d . A 1
N1B N 0.0496(4) 0.2090(3) 0.6413(3) 0.0301(11) Uani 1 1 d . A 1
N2B N 0.1854(4) 0.3353(3) 0.7481(3) 0.0288(11) Uani 1 1 d . A 1
C1B C 0.1368(5) 0.1977(4) 0.6198(3) 0.0324(14) Uani 1 1 d . A 1
C2B C 0.2288(5) 0.2318(4) 0.6554(3) 0.0311(14) Uani 1 1 d . A 1
H2B H 0.2852 0.2045 0.6402 0.037 Uiso 1 1 calc R A 1
C3B C 0.2508(5) 0.2996(4) 0.7095(3) 0.0289(13) Uani 1 1 d . A 1
C4B C 0.1454(6) 0.1475(5) 0.5492(4) 0.0476(19) Uani 1 1 d . A 1
H4B1 H 0.0911 0.1061 0.5366 0.071 Uiso 1 1 calc R A 1
H4B2 H 0.2088 0.1188 0.5512 0.071 Uiso 1 1 calc R A 1
H4B3 H 0.1419 0.1851 0.5145 0.071 Uiso 1 1 calc R A 1
C5B C 0.3561(5) 0.3312(5) 0.7197(4) 0.0426(17) Uani 1 1 d . A 1
H5B1 H 0.3578 0.3921 0.7323 0.064 Uiso 1 1 calc R A 1
H5B2 H 0.3846 0.3161 0.6768 0.064 Uiso 1 1 calc R A 1
H5B3 H 0.3947 0.3061 0.7568 0.064 Uiso 1 1 calc R A 1
C6B C -0.0358(5) 0.1821(5) 0.5925(3) 0.0379(16) Uani 1 1 d . A 1
C7B C -0.0721(6) 0.2341(5) 0.5436(4) 0.0471(19) Uani 1 1 d . A 1
C8B C -0.1576(7) 0.2067(7) 0.4974(4) 0.065(3) Uani 1 1 d . A 1
H8B H -0.1845 0.2412 0.4649 0.078 Uiso 1 1 calc R A 1
C9B C -0.2033(7) 0.1310(7) 0.4980(5) 0.067(3) Uani 1 1 d . A 1
H9B H -0.259 0.1127 0.4647 0.081 Uiso 1 1 calc R A 1
C10B C -0.1686(7) 0.0823(6) 0.5465(5) 0.061(2) Uani 1 1 d . A 1
H10B H -0.2021 0.0314 0.5477 0.073 Uiso 1 1 calc R A 1
C11B C -0.0849(5) 0.1061(5) 0.5942(4) 0.0436(17) Uani 1 1 d . A 1
C12B C -0.0259(7) 0.3177(6) 0.5426(4) 0.057(2) Uani 1 1 d . A 1
H12B H 0.0393 0.3213 0.5732 0.068 Uiso 1 1 calc R A 1
C13B C -0.0063(11) 0.3307(10) 0.4700(6) 0.104(5) Uani 1 1 d . A 1
H13D H 0.024 0.3861 0.4723 0.156 Uiso 1 1 calc R A 1
H13E H -0.069 0.3265 0.4386 0.156 Uiso 1 1 calc R A 1
H13F H 0.0386 0.2879 0.4527 0.156 Uiso 1 1 calc R A 1
C14B C -0.0906(8) 0.3879(6) 0.5724(6) 0.073(3) Uani 1 1 d . A 1
H14D H -0.0596 0.4421 0.5714 0.109 Uiso 1 1 calc R A 1
H14E H -0.0974 0.3821 0.6202 0.109 Uiso 1 1 calc R A 1
H14F H -0.1562 0.3842 0.5446 0.109 Uiso 1 1 calc R A 1
C15B C -0.0474(6) 0.0491(5) 0.6463(4) 0.051(2) Uani 1 1 d . A 1
H15B H -0.0166 0.0856 0.6892 0.061 Uiso 1 1 calc R A 1
C16B C -0.1317(9) -0.0007(7) 0.6660(7) 0.089(3) Uani 1 1 d . A 1
H16D H -0.1046 -0.0366 0.6995 0.133 Uiso 1 1 calc R A 1
H16E H -0.166 -0.0353 0.6246 0.133 Uiso 1 1 calc R A 1
H16F H -0.1785 0.0379 0.6866 0.133 Uiso 1 1 calc R A 1
C17B C 0.0316(9) -0.0092(6) 0.6224(5) 0.077(3) Uani 1 1 d . A 1
H17D H 0.0528 -0.0444 0.6578 0.115 Uiso 1 1 calc R A 1
H17E H 0.0883 0.0236 0.6149 0.115 Uiso 1 1 calc R A 1
H17F H 0.0048 -0.0445 0.5792 0.115 Uiso 1 1 calc R A 1
C18B C 0.2153(5) 0.4094(4) 0.7965(3) 0.0338(15) Uani 1 1 d . A 1
C19B C 0.2675(5) 0.4051(4) 0.8618(4) 0.0382(16) Uani 1 1 d . A 1
C20B C 0.2836(6) 0.4786(5) 0.9097(4) 0.0428(17) Uani 1 1 d . A 1
H20B H 0.3169 0.476 0.9548 0.051 Uiso 1 1 calc R A 1
C21B C 0.2517(6) 0.5548(5) 0.8924(4) 0.050(2) Uani 1 1 d . A 1
H21B H 0.2645 0.6041 0.9251 0.06 Uiso 1 1 calc R A 1
C22B C 0.2009(6) 0.5591(5) 0.8270(5) 0.053(2) Uani 1 1 d . A 1
H22B H 0.1793 0.6116 0.8153 0.063 Uiso 1 1 calc R A 1
C23B C 0.1813(5) 0.4869(4) 0.7781(4) 0.0395(16) Uani 1 1 d . A 1
C24B C 0.3035(7) 0.3240(5) 0.8845(4) 0.052(2) Uani 1 1 d . A 1
H24B H 0.2912 0.2793 0.8434 0.062 Uiso 1 1 calc R A 1
C25B C 0.2450(10) 0.3003(7) 0.9399(5) 0.093(4) Uani 1 1 d . A 1
H25D H 0.2693 0.2475 0.9539 0.139 Uiso 1 1 calc R A 1
H25E H 0.1746 0.2938 0.9211 0.139 Uiso 1 1 calc R A 1
H25F H 0.2536 0.3443 0.9801 0.139 Uiso 1 1 calc R A 1
C26B C 0.4156(8) 0.3277(6) 0.9103(5) 0.076(3) Uani 1 1 d . A 1
H26D H 0.4362 0.2741 0.9243 0.114 Uiso 1 1 calc R A 1
H26E H 0.43 0.3722 0.9498 0.114 Uiso 1 1 calc R A 1
H26F H 0.4517 0.3393 0.873 0.114 Uiso 1 1 calc R A 1
C27B C 0.1249(6) 0.4935(5) 0.7076(4) 0.0490(19) Uani 1 1 d . A 1
H27B H 0.0923 0.4379 0.6893 0.059 Uiso 1 1 calc R A 1
C28B C 0.1942(10) 0.5106(9) 0.6579(6) 0.096(4) Uani 1 1 d . A 1
H28D H 0.2459 0.4685 0.6571 0.143 Uiso 1 1 calc R A 1
H28E H 0.2248 0.5662 0.6728 0.143 Uiso 1 1 calc R A 1
H28F H 0.157 0.5081 0.6115 0.143 Uiso 1 1 calc R A 1
C29B C 0.0454(10) 0.5566(9) 0.7091(6) 0.101(4) Uani 1 1 d . A 1
H29D H 0.0117 0.5573 0.6621 0.151 Uiso 1 1 calc R A 1
H29E H 0.0747 0.6118 0.7279 0.151 Uiso 1 1 calc R A 1
H29F H -0.0024 0.542 0.7383 0.151 Uiso 1 1 calc R A 1
C30B C -0.1273(5) 0.3474(5) 0.7889(4) 0.0439(17) Uani 1 1 d . A 1
H30B H -0.1387 0.3928 0.7596 0.053 Uiso 1 1 calc R A 1
C31B C 0.0114(10) 0.4620(14) 0.8972(7) 0.167(10) Uani 1 1 d . A 1
H31D H 0.0207 0.4886 0.9455 0.251 Uiso 1 1 calc R A 1
H31E H 0.0086 0.505 0.867 0.251 Uiso 1 1 calc R A 1
H31F H 0.067 0.4253 0.8889 0.251 Uiso 1 1 calc R A 1
C32B C -0.1054(14) 0.3279(9) 0.9445(6) 0.120(6) Uani 1 1 d . A 1
H32D H -0.0936 0.3605 0.9909 0.179 Uiso 1 1 calc R A 1
H32E H -0.0527 0.2873 0.9391 0.179 Uiso 1 1 calc R A 1
H32F H -0.1694 0.2985 0.9381 0.179 Uiso 1 1 calc R A 1
C33B C -0.2010(11) 0.4797(8) 0.9025(6) 0.098(4) Uani 1 1 d . A 1
H33D H -0.1842 0.5041 0.9512 0.147 Uiso 1 1 calc R A 1
H33E H -0.2666 0.4527 0.8953 0.147 Uiso 1 1 calc R A 1
H33F H -0.2014 0.5238 0.8735 0.147 Uiso 1 1 calc R A 1
C34B C -0.3615(7) 0.2970(8) 0.7822(9) 0.132(7) Uani 1 1 d . A 1
H34D H -0.4037 0.2479 0.7632 0.198 Uiso 1 1 calc R A 1
H34E H -0.387 0.3451 0.7609 0.198 Uiso 1 1 calc R A 1
H34F H -0.3615 0.309 0.8323 0.198 Uiso 1 1 calc R A 1
C35B C -0.2716(8) 0.2550(8) 0.6689(5) 0.084(3) Uani 1 1 d . A 1
H35D H -0.2127 0.2426 0.6463 0.126 Uiso 1 1 calc R A 1
H35E H -0.3039 0.304 0.6528 0.126 Uiso 1 1 calc R A 1
H35F H -0.3177 0.207 0.6575 0.126 Uiso 1 1 calc R A 1
C36B C -0.2075(10) 0.1716(8) 0.7919(9) 0.116(5) Uani 1 1 d . A 1
H36D H -0.1398 0.1561 0.7849 0.174 Uiso 1 1 calc R A 1
H36E H -0.2543 0.1296 0.7645 0.174 Uiso 1 1 calc R A 1
H36F H -0.2142 0.1746 0.841 0.174 Uiso 1 1 calc R A 1
C37B C 0.1674(7) 0.1173(5) 0.7941(5) 0.054(2) Uani 1 1 d . A 1
H37C H 0.2319 0.1423 0.817 0.065 Uiso 1 1 calc R A 1
H37D H 0.1646 0.1148 0.7435 0.065 Uiso 1 1 calc R A 1
C38B C 0.1536(8) 0.0322(5) 0.8123(5) 0.065(3) Uani 1 1 d . A 1
H38C H 0.1033 -0.0012 0.7782 0.078 Uiso 1 1 calc R A 1
H38D H 0.2165 0.0016 0.8156 0.078 Uiso 1 1 calc R A 1
C39B C 0.1196(10) 0.0519(7) 0.8797(6) 0.081(3) Uani 1 1 d . A 1
H39C H 0.1764 0.0653 0.9167 0.097 Uiso 1 1 calc R A 1
H39D H 0.0815 0.0043 0.8897 0.097 Uiso 1 1 calc R A 1
C40B C 0.0535(8) 0.1281(6) 0.8740(5) 0.065(2) Uani 1 1 d . A 1
H40C H -0.0171 0.1109 0.8627 0.078 Uiso 1 1 calc R A 1
H40D H 0.0628 0.1677 0.9178 0.078 Uiso 1 1 calc R A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb N2 98.65(18) . . ?
O1 Yb N1 95.66(18) . . ?
N2 Yb N1 80.57(18) . . ?
O1 Yb C30 118.7(2) . . ?
N2 Yb C30 125.5(2) . . ?
N1 Yb C30 128.3(2) . . ?
C30 Si1 C33 112.9(4) . . ?
C30 Si1 C31 118.9(5) . . ?
C33 Si1 C31 102.8(5) . . ?
C30 Si1 C32 108.7(5) . . ?
C33 Si1 C32 106.0(6) . . ?
C31 Si1 C32 106.5(6) . . ?
C36 Si2 C30 115.0(6) . . ?
C36 Si2 C34 116.1(13) . . ?
C30 Si2 C34 118.0(6) . . ?
C36 Si2 C35 99.5(14) . . ?
C30 Si2 C35 112.2(5) . . ?
C34 Si2 C35 91.4(10) . . ?
C37 O1 C40 108.5(5) . . ?
C37 O1 Yb 135.5(4) . . ?
C40 O1 Yb 115.7(4) . . ?
C1 N1 C6 119.6(5) . . ?
C1 N1 Yb 124.7(4) . . ?
C6 N1 Yb 115.4(4) . . ?
C3 N2 C18 116.3(5) . . ?
C3 N2 Yb 124.9(4) . . ?
C18 N2 Yb 118.9(4) . . ?
N1 C1 C2 124.8(6) . . ?
N1 C1 C4 121.4(6) . . ?
C2 C1 C4 113.8(6) . . ?
C3 C2 C1 131.7(6) . . ?
N2 C3 C2 125.6(6) . . ?
N2 C3 C5 120.6(6) . . ?
C2 C3 C5 113.8(6) . . ?
C7 C6 N1 118.3(6) . . ?
C7 C6 C11 121.0(7) . . ?
N1 C6 C11 120.5(7) . . ?
C6 C7 C8 118.2(8) . . ?
C6 C7 C12 122.2(7) . . ?
C8 C7 C12 119.6(8) . . ?
C9 C8 C7 121.4(10) . . ?
C8 C9 C10 120.8(8) . . ?
C11 C10 C9 121.5(9) . . ?
C10 C11 C6 117.0(8) . . ?
C10 C11 C15 120.3(8) . . ?
C6 C11 C15 122.5(6) . . ?
C7 C12 C14 114.6(8) . . ?
C7 C12 C13 111.5(8) . . ?
C14 C12 C13 110.5(10) . . ?
C11 C15 C16 112.7(9) . . ?
C11 C15 C17 110.3(6) . . ?
C16 C15 C17 108.6(8) . . ?
C23 C18 C19 120.6(7) . . ?
C23 C18 N2 119.7(7) . . ?
C19 C18 N2 119.6(6) . . ?
C20 C19 C18 117.6(8) . . ?
C20 C19 C24 120.1(8) . . ?
C18 C19 C24 122.2(6) . . ?
C21 C20 C19 122.7(9) . . ?
C20 C21 C22 119.5(8) . . ?
C21 C22 C23 120.6(9) . . ?
C18 C23 C22 118.9(8) . . ?
C18 C23 C27 122.4(7) . . ?
C22 C23 C27 118.6(8) . . ?
C26 C24 C19 112.7(7) . . ?
C26 C24 C25 110.3(9) . . ?
C19 C24 C25 113.4(8) . . ?
C23 C27 C28 113.1(9) . . ?
C23 C27 C29 111.0(7) . . ?
C28 C27 C29 110.0(8) . . ?
Si2 C30 Si1 118.2(4) . . ?
Si2 C30 Yb 109.2(3) . . ?
Si1 C30 Yb 108.6(4) . . ?
O1 C37 C38 106.7(6) . . ?
C39 C38 C37 101.6(6) . . ?
C40 C39 C38 102.2(6) . . ?
O1 C40 C39 104.6(6) . . ?
O1B Yb1B N2B 98.37(18) . . ?
O1B Yb1B N1B 99.56(18) . . ?
N2B Yb1B N1B 80.85(17) . . ?
O1B Yb1B C30B 116.6(2) . . ?
N2B Yb1B C30B 128.0(2) . . ?
N1B Yb1B C30B 125.2(2) . . ?
C30B Si1B C31B 111.7(5) . . ?
C30B Si1B C32B 114.5(5) . . ?
C31B Si1B C32B 108.4(9) . . ?
C30B Si1B C33B 115.0(5) . . ?
C31B Si1B C33B 102.6(8) . . ?
C32B Si1B C33B 103.6(6) . . ?
C30B Si2B C34B 127.2(6) . . ?
C30B Si2B C35B 112.6(5) . . ?
C34B Si2B C35B 94.1(6) . . ?
C30B Si2B C36B 111.0(5) . . ?
C34B Si2B C36B 103.8(5) . . ?
C35B Si2B C36B 105.5(7) . . ?
C40B O1B C37B 108.5(6) . . ?
C40B O1B Yb1B 135.1(5) . . ?
C37B O1B Yb1B 116.0(4) . . ?
C1B N1B C6B 117.0(5) . . ?
C1B N1B Yb1B 123.8(4) . . ?
C6B N1B Yb1B 119.2(4) . . ?
C3B N2B C18B 118.6(5) . . ?
C3B N2B Yb1B 124.3(4) . . ?
C18B N2B Yb1B 116.4(4) . . ?
N1B C1B C2B 126.0(6) . . ?
N1B C1B C4B 120.7(6) . . ?
C2B C1B C4B 113.2(6) . . ?
C3B C2B C1B 131.1(6) . . ?
N2B C3B C2B 124.5(6) . . ?
N2B C3B C5B 121.2(6) . . ?
C2B C3B C5B 114.4(6) . . ?
C11B C6B C7B 120.5(7) . . ?
C11B C6B N1B 120.6(6) . . ?
C7B C6B N1B 118.9(7) . . ?
C8B C7B C6B 117.4(8) . . ?
C8B C7B C12B 120.3(8) . . ?
C6B C7B C12B 122.2(7) . . ?
C9B C8B C7B 121.8(9) . . ?
C10B C9B C8B 120.0(8) . . ?
C9B C10B C11B 121.2(9) . . ?
C10B C11B C6B 119.1(8) . . ?
C10B C11B C15B 119.4(8) . . ?
C6B C11B C15B 121.5(6) . . ?
C7B C12B C14B 110.4(8) . . ?
C7B C12B C13B 112.9(9) . . ?
C14B C12B C13B 110.1(8) . . ?
C17B C15B C11B 113.0(7) . . ?
C17B C15B C16B 110.2(8) . . ?
C11B C15B C16B 112.0(8) . . ?
C19B C18B C23B 120.8(6) . . ?
C19B C18B N2B 121.7(6) . . ?
C23B C18B N2B 117.2(6) . . ?
C18B C19B C20B 118.8(7) . . ?
C18B C19B C24B 122.9(6) . . ?
C20B C19B C24B 118.2(7) . . ?
C21B C20B C19B 121.1(7) . . ?
C20B C21B C22B 120.0(7) . . ?
C21B C22B C23B 120.7(7) . . ?
C22B C23B C18B 118.5(7) . . ?
C22B C23B C27B 119.6(7) . . ?
C18B C23B C27B 121.9(6) . . ?
C19B C24B C25B 110.7(8) . . ?
C19B C24B C26B 111.8(7) . . ?
C25B C24B C26B 110.9(8) . . ?
C29B C27B C28B 110.2(9) . . ?
C29B C27B C23B 113.7(7) . . ?
C28B C27B C23B 111.1(8) . . ?
Si2B C30B Si1B 117.1(4) . . ?
Si2B C30B Yb1B 110.2(3) . . ?
Si1B C30B Yb1B 110.7(3) . . ?
O1B C37B C38B 105.0(7) . . ?
C39B C38B C37B 101.6(7) . . ?
C38B C39B C40B 105.1(8) . . ?
O1B C40B C39B 104.4(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O1 2.383(4) . ?
Yb N2 2.401(5) . ?
Yb N1 2.404(5) . ?
Yb C30 2.562(8) . ?
Si1 C30 1.828(8) . ?
Si1 C33 1.850(11) . ?
Si1 C31 1.872(10) . ?
Si1 C32 1.891(12) . ?
Si2 C36 1.691(14) . ?
Si2 C30 1.817(8) . ?
Si2 C34 1.878(15) . ?
Si2 C35 1.960(17) . ?
O1 C37 1.438(9) . ?
O1 C40 1.451(8) . ?
N1 C1 1.319(8) . ?
N1 C6 1.437(9) . ?
N2 C3 1.320(9) . ?
N2 C18 1.438(8) . ?
C1 C2 1.418(9) . ?
C1 C4 1.517(9) . ?
C2 C3 1.400(9) . ?
C3 C5 1.534(9) . ?
C6 C7 1.403(11) . ?
C6 C11 1.448(10) . ?
C7 C8 1.406(12) . ?
C7 C12 1.498(12) . ?
C8 C9 1.355(15) . ?
C9 C10 1.395(15) . ?
C10 C11 1.388(11) . ?
C11 C15 1.507(12) . ?
C12 C14 1.522(13) . ?
C12 C13 1.535(16) . ?
C15 C16 1.519(12) . ?
C15 C17 1.535(12) . ?
C18 C23 1.386(11) . ?
C18 C19 1.425(11) . ?
C19 C20 1.388(11) . ?
C19 C24 1.510(11) . ?
C20 C21 1.361(14) . ?
C21 C22 1.385(15) . ?
C22 C23 1.413(12) . ?
C23 C27 1.511(12) . ?
C24 C26 1.506(12) . ?
C24 C25 1.527(13) . ?
C27 C28 1.530(12) . ?
C27 C29 1.536(14) . ?
C37 C38 1.524(11) . ?
C38 C39 1.517(11) . ?
C39 C40 1.486(10) . ?
Yb1B O1B 2.371(5) . ?
Yb1B N2B 2.401(5) . ?
Yb1B N1B 2.405(5) . ?
Yb1B C30B 2.549(7) . ?
Si1B C30B 1.829(8) . ?
Si1B C31B 1.860(13) . ?
Si1B C32B 1.872(13) . ?
Si1B C33B 1.890(11) . ?
Si2B C30B 1.828(8) . ?
Si2B C34B 1.834(7) . ?
Si2B C35B 1.857(10) . ?
Si2B C36B 1.889(12) . ?
O1B C40B 1.443(10) . ?
O1B C37B 1.457(10) . ?
N1B C1B 1.323(9) . ?
N1B C6B 1.430(9) . ?
N2B C3B 1.331(8) . ?
N2B C18B 1.441(8) . ?
C1B C2B 1.420(9) . ?
C1B C4B 1.526(9) . ?
C2B C3B 1.416(9) . ?
C3B C5B 1.503(9) . ?
C6B C11B 1.410(11) . ?
C6B C7B 1.412(11) . ?
C7B C8B 1.407(12) . ?
C7B C12B 1.499(13) . ?
C8B C9B 1.379(15) . ?
C9B C10B 1.365(14) . ?
C10B C11B 1.391(11) . ?
C11B C15B 1.519(12) . ?
C12B C14B 1.538(13) . ?
C12B C13B 1.541(12) . ?
C15B C17B 1.510(13) . ?
C15B C16B 1.532(13) . ?
C18B C19B 1.395(10) . ?
C18B C23B 1.420(10) . ?
C19B C20B 1.406(10) . ?
C19B C24B 1.510(11) . ?
C20B C21B 1.383(12) . ?
C21B C22B 1.390(12) . ?
C22B C23B 1.404(10) . ?
C23B C27B 1.513(11) . ?
C24B C25B 1.535(13) . ?
C24B C26B 1.541(13) . ?
C27B C29B 1.491(13) . ?
C27B C28B 1.509(14) . ?
C37B C38B 1.494(11) . ?
C38B C39B 1.461(14) . ?
C39B C40B 1.537(13) . ?
